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CHEMDIV-ZINC06747315

 MMsINC code: MMs01009832
Type: Ionized
Formula: C24H29N2O3+
SMILES:   o1c2c(cc(cc2)C)c(C)c1C(=O)NCC([NH+]1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C24H28N2O3/c1-16-6-11-22-20(14-16)17(2)23(29-22)24(27)25-15-21(26-12-4-5-13-26)18-7-9-19(28-3)10-8-18/h6-11,14,21H,4-5,12-13,15H2,1-3H3,(H,25,27)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -6.00781  SlogP: 3.30354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453014  Sterimol/B1: 3.84765  Sterimol/B2: 3.89183  Sterimol/B3: 4.1748
  Sterimol/B4: 6.71856  Sterimol/L: 21.1027 
 
 Surface and Volume Properties
  Accessible surface: 708.892  Positive charged surface: 512.166  Negative charged surface: 189.938  Volume: 403.125
  Hydrophobic surface: 655.541  Hydrophilic surface: 53.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01009831
CHEMDIV-ZINC06747315